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"id": "mp-561736",
"created_at": "2022-09-04T14:41:33.182815Z",
"structure_string": "Co4 P12 H48 N4 O28\n1.0\n15.177888 0.000000 0.000000\n0.000000 7.474404 0.000000\n0.000000 4.513762 8.822701\nCo P H N O\n4 12 48 4 28\ndirect\n0.171829 0.994259 0.902659 Co\n0.328171 0.994259 0.402659 Co\n0.828171 0.005741 0.097341 Co\n0.671829 0.005741 0.597341 Co\n0.427150 0.425184 0.271823 P\n0.170551 0.770391 0.301974 P\n0.572850 0.574816 0.728177 P\n0.346915 0.101998 0.045166 P\n0.670551 0.229609 0.198026 P\n0.927150 0.574816 0.228177 P\n0.153085 0.101998 0.545166 P\n0.829449 0.229609 0.698026 P\n0.653085 0.898002 0.954834 P\n0.846915 0.898002 0.454834 P\n0.072850 0.425184 0.771823 P\n0.329449 0.770391 0.801974 P\n0.429929 0.189958 0.984723 H\n0.532047 0.621098 0.837308 H\n0.190548 0.535360 0.040361 H\n0.345902 0.514003 0.203621 H\n0.467953 0.378902 0.162692 H\n0.188671 0.320058 0.210582 H\n0.636291 0.107316 0.885992 H\n0.004598 0.843886 0.955523 H\n0.112228 0.908503 0.317733 H\n0.906813 0.559193 0.864900 H\n0.504598 0.156114 0.544477 H\n0.863709 0.107316 0.385992 H\n0.995402 0.156114 0.044477 H\n0.612228 0.091497 0.182267 H\n0.811329 0.679942 0.789418 H\n0.372501 0.582174 0.883200 H\n0.809452 0.464640 0.959639 H\n0.387772 0.908503 0.817733 H\n0.887772 0.091497 0.682267 H\n0.154098 0.514003 0.703621 H\n0.872501 0.417826 0.616800 H\n0.570071 0.810042 0.015277 H\n0.852804 0.678915 0.948632 H\n0.454006 0.760012 0.347850 H\n0.654098 0.485997 0.796379 H\n0.352804 0.321085 0.551368 H\n0.070071 0.189958 0.484723 H\n0.136291 0.892684 0.614008 H\n0.545994 0.239988 0.652150 H\n0.954006 0.239988 0.152150 H\n0.845902 0.485997 0.296379 H\n0.690548 0.464640 0.459639 H\n0.495402 0.843886 0.455523 H\n0.967953 0.621098 0.337308 H\n0.311329 0.320058 0.710582 H\n0.032047 0.378902 0.662692 H\n0.688671 0.679942 0.289418 H\n0.406813 0.440807 0.635100 H\n0.309452 0.535360 0.540361 H\n0.593187 0.559193 0.364900 H\n0.127499 0.582174 0.383200 H\n0.929929 0.810042 0.515277 H\n0.093187 0.440807 0.135100 H\n0.045994 0.760012 0.847850 H\n0.627499 0.417826 0.116800 H\n0.147196 0.321085 0.051368 H\n0.647196 0.678915 0.448632 H\n0.363709 0.892684 0.114008 H\n0.155528 0.405624 0.109232 N\n0.844472 0.594376 0.890768 N\n0.344472 0.405624 0.609232 N\n0.655528 0.594376 0.390768 N\n0.408653 0.227908 0.415876 O\n0.214797 0.156359 0.409799 O\n0.908653 0.772092 0.084124 O\n0.517466 0.420456 0.706317 O\n0.982534 0.420456 0.206317 O\n0.051542 0.868385 0.879738 O\n0.591347 0.772092 0.584124 O\n0.824997 0.184517 0.863111 O\n0.285203 0.156359 0.909799 O\n0.714797 0.843641 0.090201 O\n0.324997 0.815483 0.636889 O\n0.744155 0.241521 0.612242 O\n0.482534 0.579544 0.293683 O\n0.948458 0.131615 0.120262 O\n0.319477 0.165078 0.165240 O\n0.180523 0.165078 0.665240 O\n0.551542 0.131615 0.620262 O\n0.448458 0.868385 0.379738 O\n0.017466 0.579544 0.793683 O\n0.680523 0.834922 0.834760 O\n0.244155 0.758479 0.887758 O\n0.755845 0.241521 0.112242 O\n0.819477 0.834922 0.334760 O\n0.175003 0.815483 0.136889 O\n0.255845 0.758479 0.387758 O\n0.091347 0.227908 0.915876 O\n0.675003 0.184517 0.363111 O\n0.785203 0.843641 0.590201 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 1.9241818557561285,
"density_atomic": 0.09591394622473426,
"volume": 1000.897197734562,
"volume_molar": 6.278691469840714,
"formula_full": "Co4 P12 H48 N4 O28",
"formula_reduced": "CoP3H12NO7",
"formula_anonymous": "ABC3D7E12",
"energy": -538.44473115,
"energy_per_atom": -5.608799282812501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.2127311500001,
"band_gap": 3.0849,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9992721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.555000Z",
"spacegroup": 14
}
]
}